3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol

C22H21FN6O2 — CID 162474608

IUPAC3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
SMILESCC1(C)COc2nc3c(NCCc4cccc(O)c4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C22H21FN6O2/c1-22(2)12-31-21-26-17-19(25-7-6-13-4-3-5-16(30)8-13)27-18(28-20(17)29(21)22)14-9-15(23)11-24-10-14/h3-5,8-11,30H,6-7,12H2,1-2H3,(H,25,27,28)
InChIKeyDWCWPRQMWGBTIJ-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.52
Rot. Bonds5

About 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol

3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol (PubChem CID 162474608) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
PubChem CID162474608
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
SMILESCC1(C)COc2nc3c(NCCc4cccc(O)c4)nc(-c4cncc(F)c4)nc3n21
InChIInChI=1S/C22H21FN6O2/c1-22(2)12-31-21-26-17-19(25-7-6-13-4-3-5-16(30)8-13)27-18(28-20(17)29(21)22)14-9-15(23)11-24-10-14/h3-5,8-11,30H,6-7,12H2,1-2H3,(H,25,27,28)
InChIKeyDWCWPRQMWGBTIJ-UHFFFAOYSA-N
XLogP3.52
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474670
2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474531
4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-phenylphenol
CID 150615299
3-[5-[2-[[8,8-dimethyl-2-(5-methyl-3-pyridinyl)-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]-4-fluorobenzonitrile
CID 162474606
2-(2,3-difluorophenyl)-4-[2-[(2,8,8-trimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 166825780
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
CID 150914371
N-[2-(1H-indol-3-yl)ethyl]-2-(5-isocyano-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474502
2-(3-ethylphenyl)-4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenol
CID 162474533
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
CID 162474601
4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
CID 166825587
2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide
CID 162474559
5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile
CID 162474582

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
The IUPAC name of 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol (CID 162474608) is 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol is CC1(C)COc2nc3c(NCCc4cccc(O)c4)nc(-c4cncc(F)c4)nc3n21.
What is the InChIKey of 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
The InChIKey is DWCWPRQMWGBTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-22(2)12-31-21-26-17-19(25-7-6-13-4-3-5-16(30)8-13)27-18(28-20(17)29(21)22)14-9-15(23)11-24-10-14/h3-5,8-11,30H,6-7,12H2,1-2H3,(H,25,27,28).
What are the key properties of 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol?
3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol has a molecular weight of 420.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 162474608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).